2-Methylsulfinyl-5-[2-cyclopentyl-1-(3-formyl-1H-pyrrolo[2,3-b]-pyridin-2-yl)ethyl]chlorobenzene

ID: ALA3765196

Chembl Id: CHEMBL3765196

PubChem CID: 127037883

Max Phase: Preclinical

Molecular Formula: C22H23ClN2O2S

Molecular Weight: 414.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[S+]([O-])c1ccc(C(CC2CCCC2)c2[nH]c3ncccc3c2C=O)cc1Cl

Standard InChI:  InChI=1S/C22H23ClN2O2S/c1-28(27)20-9-8-15(12-19(20)23)17(11-14-5-2-3-6-14)21-18(13-26)16-7-4-10-24-22(16)25-21/h4,7-10,12-14,17H,2-3,5-6,11H2,1H3,(H,24,25)

Standard InChI Key:  CHBZCDLDPNYPDM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3765196

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 414.96

Molecular Weight (Monoisotopic): 414.1169

AlogP: 5.48

#Rotatable Bonds: 6

Polar Surface Area: 68.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.64

CX Basic pKa: 2.74

CX LogP: 4.09

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -0.07

References

1. Paczal A, Bálint B, Wéber C, Szabó ZB, Ondi L, Theret I, De Ceuninck F, Bernard C, Ktorza A, Perron-Sierra F, Kotschy A..  (2016)  Structure-Activity Relationship of Azaindole-Based Glucokinase Activators.,  59  (2): [PMID:26685731] [10.1021/acs.jmedchem.5b01594]

Source

Source(1):

• Scientific Literature